Research/Sitter/MAGNDATA / 2.118_Fe7(PO4)6.mcif
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| Magnetic group | PS 1 BNS 2.7 |
| Point group | 11′ |
| Parent space group | P 1 No. 2 |
| Spins | noncoplanar · net moment 0 μB per cell |
| Propagation | [1/2 0 1/2] · [0 1/2 0] 2k |
| Cell | a 9.14305 · b 11.15869 · c 21.105 Å · α 51.72639° · β 80.92189° · γ 76.89868° |
| Transition | 16 K (−257 °C) |
| Measured at | 2 K |
| Magnetic ions | Fe |
| Largest moment component | 5.266 μB |
| Method | Powder neutron diffraction (DMC, PSI), lambda = 4.507 A. The magnetic structure at 2 K is represented as an explicit real-space superposition of the k1 and k2 components in a commensurate magnetic supercell. |
| site | element | x | y | z | ma | mb | mc | |m| (μB) |
|---|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0 | 0 | 0 | −0.076 | −4.413 | 0.372 | 4.2105 |
| Fe2 | Fe | 0.5 | 0.5 | 0 | −1.58 | −5.266 | 2.913 | 4.6935 |
| Fe3 | Fe | 0.4021 | 0.1211 | 0.6438 | −2.036 | −3.379 | 0.269 | 4.178 |
| Fe4 | Fe | −0.0979 | 0.6211 | 0.6438 | −3.048 | −3.584 | 1.631 | 4.5758 |
| Fe5 | Fe | 0.3607 | −0.0221 | 0.557 | 2.5 | −2.353 | −2.392 | 4.464 |
| Fe6 | Fe | 0.8607 | 0.4779 | 0.557 | −4 | 0.523 | 2.392 | 4.4246 |
| Fe7 | Fe | 0.1189 | 0.0746 | 0.7645 | 2.754 | −2.973 | −1.745 | 4.5461 |
| Fe8 | Fe | 0.6189 | 0.5746 | 0.7645 | −3.948 | 1.516 | 1.745 | 4.3954 |
| P1 | P | −0.0714 | 0.8321 | −0.0835 | ||||
| P2 | P | 0.4286 | 0.3321 | −0.0835 | ||||
| P3 | P | 0.13 | 0.7312 | 0.6853 | ||||
| P4 | P | 0.63 | 0.2312 | 0.6853 | ||||
| P5 | P | 0.8064 | 0.5779 | 0.8834 | ||||
| P6 | P | 0.3064 | 0.0779 | 0.8834 | ||||
| O1 | O | 0.037 | 0.7617 | 0.6205 | ||||
| O2 | O | 0.537 | 0.2617 | 0.6205 | ||||
| O3 | O | −0.0328 | 0.6552 | −0.0415 | ||||
| O4 | O | 0.4672 | 0.1552 | −0.0415 | ||||
| O5 | O | 0.0362 | 0.7822 | 0.7325 | ||||
| O6 | O | 0.5362 | 0.2822 | 0.7325 | ||||
| O7 | O | 0.265 | 0.8156 | 0.6428 | ||||
| O8 | O | 0.765 | 0.3156 | 0.6428 | ||||
| O9 | O | −0.0222 | 0.5203 | 0.8864 | ||||
| O10 | O | 0.4778 | 0.0204 | 0.8864 | ||||
| O11 | O | −0.0186 | −0.0851 | 0.8269 | ||||
| O12 | O | 0.4814 | 0.4149 | 0.8269 | ||||
| O13 | O | −0.0057 | 0.8744 | −0.0399 | ||||
| O14 | O | 0.4943 | 0.3744 | −0.0399 | ||||
| O15 | O | 0.2457 | 0.1255 | 0.5804 | ||||
| O16 | O | 0.7457 | 0.6255 | 0.5804 | ||||
| O17 | O | 0.7244 | 0.7436 | 0.6712 | ||||
| O18 | O | 0.2244 | 0.2436 | 0.6712 | ||||
| O19 | O | 0.3099 | −0.0565 | 0.7537 | ||||
| O20 | O | 0.8099 | 0.4435 | 0.7537 | ||||
| O21 | O | 0.744 | 0.5182 | −0.0302 | ||||
| O22 | O | 0.244 | 0.0182 | −0.0302 | ||||
| O23 | O | 0.2292 | 0.0182 | 0.8527 | ||||
| O24 | O | 0.7292 | 0.5182 | 0.8527 |
Moment components are along the crystal axes a, b, c (μB), as magCIF writes them. Symmetry generates the rest of the cell from these sites.
Andreas Donni et al. Inorg. Chem. (2026) · doi:10.1021/acs.inorgchem.6c00534
Cite the original paper and MAGNDATA, not this mirror.
⬇ 2.118_Fe7(PO4)6.mcif from MAGNDATA · entry page
sha256 of this copy: 076c50720d3d03f417d6261a65df981425d5559c02c9e14b456946214618e128
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 2.118_Fe7(PO4)6.mcif.